• Formula : GaF3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.012
    b = 5.012
    c = 12.99
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 5.2468 eV
    Direct Gap = 5.247 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of gallium trifluoride, GaF~3~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 18 (2001)

Band structure with spin-orbit coupling